Combined experimental and modelling studies of proton conducting La1-xBa1+xGaO4-x/2: proton location and dopant site selectivity

E Kendrick, K S Knight, M Saiful Islam, P R Slater

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

In this paper, neutron diffraction studies are reported on the La1-xBa1+xGaO4-x/2 system in order to locate the proton sites. Difference Fourier maps suggested the presence of unfitted nuclear density (negative for H2O treated samples and positive for D2O treated samples) adjacent to the O3 and O4 sites, giving sensible O H/D distances. The results therefore indicate more than one proton site, consistent with modelling studies which suggested that there was little difference between the proton defect energies for different oxygen sites. The results indicate a mixture of inter- and intra-tetrahedra H-bonding interactions, with the shortest interaction being of the order of 2 angstrom. Further modelling studies into dopant site selectivity are also reported which indicate that charge and size effects dominate the solution energies.
Original languageEnglish
Pages (from-to)10412-10416
Number of pages5
JournalJournal of Materials Chemistry
Volume20
Issue number46
DOIs
Publication statusPublished - 2010

Fingerprint

Protons
Doping (additives)
Neutron diffraction
Oxygen
Defects

Cite this

Combined experimental and modelling studies of proton conducting La1-xBa1+xGaO4-x/2: proton location and dopant site selectivity. / Kendrick, E; Knight, K S; Islam, M Saiful; Slater, P R.

In: Journal of Materials Chemistry, Vol. 20, No. 46, 2010, p. 10412-10416.

Research output: Contribution to journalArticle

@article{78f78487c532435b85719aba4c303737,
title = "Combined experimental and modelling studies of proton conducting La1-xBa1+xGaO4-x/2: proton location and dopant site selectivity",
abstract = "In this paper, neutron diffraction studies are reported on the La1-xBa1+xGaO4-x/2 system in order to locate the proton sites. Difference Fourier maps suggested the presence of unfitted nuclear density (negative for H2O treated samples and positive for D2O treated samples) adjacent to the O3 and O4 sites, giving sensible O H/D distances. The results therefore indicate more than one proton site, consistent with modelling studies which suggested that there was little difference between the proton defect energies for different oxygen sites. The results indicate a mixture of inter- and intra-tetrahedra H-bonding interactions, with the shortest interaction being of the order of 2 angstrom. Further modelling studies into dopant site selectivity are also reported which indicate that charge and size effects dominate the solution energies.",
author = "E Kendrick and Knight, {K S} and Islam, {M Saiful} and Slater, {P R}",
year = "2010",
doi = "10.1039/c0jm02039g",
language = "English",
volume = "20",
pages = "10412--10416",
journal = "Journal of Materials Chemistry",
issn = "0959-9428",
publisher = "Royal Society of Chemistry",
number = "46",

}

TY - JOUR

T1 - Combined experimental and modelling studies of proton conducting La1-xBa1+xGaO4-x/2: proton location and dopant site selectivity

AU - Kendrick, E

AU - Knight, K S

AU - Islam, M Saiful

AU - Slater, P R

PY - 2010

Y1 - 2010

N2 - In this paper, neutron diffraction studies are reported on the La1-xBa1+xGaO4-x/2 system in order to locate the proton sites. Difference Fourier maps suggested the presence of unfitted nuclear density (negative for H2O treated samples and positive for D2O treated samples) adjacent to the O3 and O4 sites, giving sensible O H/D distances. The results therefore indicate more than one proton site, consistent with modelling studies which suggested that there was little difference between the proton defect energies for different oxygen sites. The results indicate a mixture of inter- and intra-tetrahedra H-bonding interactions, with the shortest interaction being of the order of 2 angstrom. Further modelling studies into dopant site selectivity are also reported which indicate that charge and size effects dominate the solution energies.

AB - In this paper, neutron diffraction studies are reported on the La1-xBa1+xGaO4-x/2 system in order to locate the proton sites. Difference Fourier maps suggested the presence of unfitted nuclear density (negative for H2O treated samples and positive for D2O treated samples) adjacent to the O3 and O4 sites, giving sensible O H/D distances. The results therefore indicate more than one proton site, consistent with modelling studies which suggested that there was little difference between the proton defect energies for different oxygen sites. The results indicate a mixture of inter- and intra-tetrahedra H-bonding interactions, with the shortest interaction being of the order of 2 angstrom. Further modelling studies into dopant site selectivity are also reported which indicate that charge and size effects dominate the solution energies.

UR - http://www.scopus.com/inward/record.url?scp=78649256934&partnerID=8YFLogxK

UR - http://dx.doi.org/10.1039/c0jm02039g

U2 - 10.1039/c0jm02039g

DO - 10.1039/c0jm02039g

M3 - Article

VL - 20

SP - 10412

EP - 10416

JO - Journal of Materials Chemistry

JF - Journal of Materials Chemistry

SN - 0959-9428

IS - 46

ER -